6-chloro-2-(pyridin-2-yl)quinoline-4-carboxylic acid

• ChemBase ID: 25632
• Molecular Formular: C15H9ClN2O2
• Molecular Mass: 284.69716
• Monoisotopic Mass: 284.03525522
• SMILES: c1(c2c(nc(c1)c1ncccc1)ccc(c2)Cl)C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)c(cc(n2)c1ccccn1)C(=O)O
• InChI: InChI=1S/C15H9ClN2O2/c16-9-4-5-12-10(7-9)11(15(19)20)8-14(18-12)13-3-1-2-6-17-13/h1-8H,(H,19,20)
• InChIKey: WPDNUGLTULFDQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(pyridin-2-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 6-chloro-2-(pyridin-2-yl)quinoline-4-carboxylic acid
• Synonyms: 6-Chloro-2-pyridin-2-ylquinoline-4-carboxylic acid

Database IDs

• CAS Number: 667412-62-6
• MDL Number: MFCD03421960
• PubChem SID: 160988939
• PubChem CID: 3862436

CALCULATED PROPERTIES

• Acid pKa: 3.6461854
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6519479
• LogD (pH = 7.4): 0.23488586
• Log P: 3.230842
• Molar Refractivity: 74.2756 cm^3
• Polarizability: 31.199863 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false